7-[2-[4-(3-aminopyrrolidin-1-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C25H27F3N6OS2 — CID 170569840

About 7-[2-[4-(3-aminopyrrolidin-1-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

7-[2-[4-(3-aminopyrrolidin-1-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 170569840) has the molecular formula C25H27F3N6OS2 and a molecular weight of 548.66 g/mol. Its IUPAC name is 7-[2-[4-(3-aminopyrrolidin-1-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

• Compound Name: 7-[2-[4-(3-aminopyrrolidin-1-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
• PubChem CID: 170569840
• Molecular Formula: C25H27F3N6OS2
• Molecular Weight: 548.66 g/mol
• Exact Mass: 548.16
• IUPAC Name: 7-[2-[4-(3-aminopyrrolidin-1-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
• SMILES: CCc1cc(N2CCC(N)C2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=O)N(C)CCS3)n1
• InChI: InChI=1S/C25H27F3N6OS2/c1-3-14-10-16(34-7-6-15(29)13-34)4-5-18(14)31-24-30-12-17(25(26,27)28)21(32-24)19-11-20-22(37-19)23(35)33(2)8-9-36-20/h4-5,10-12,15H,3,6-9,13,29H2,1-2H3,(H,30,31,32)
• InChIKey: PCMJFIRIGQVILD-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 87.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.66
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(3-aminopyrrolidin-1-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

The IUPAC name of 7-[2-[4-(3-aminopyrrolidin-1-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 170569840) is 7-[2-[4-(3-aminopyrrolidin-1-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

What is the SMILES notation for 7-[2-[4-(3-aminopyrrolidin-1-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

The canonical SMILES for 7-[2-[4-(3-aminopyrrolidin-1-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is CCc1cc(N2CCC(N)C2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=O)N(C)CCS3)n1.

What is the InChIKey of 7-[2-[4-(3-aminopyrrolidin-1-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

The InChIKey is PCMJFIRIGQVILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6OS2/c1-3-14-10-16(34-7-6-15(29)13-34)4-5-18(14)31-24-30-12-17(25(26,27)28)21(32-24)19-11-20-22(37-19)23(35)33(2)8-9-36-20/h4-5,10-12,15H,3,6-9,13,29H2,1-2H3,(H,30,31,32).

What are the key properties of 7-[2-[4-(3-aminopyrrolidin-1-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

7-[2-[4-(3-aminopyrrolidin-1-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 548.66 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[4-(3-aminopyrrolidin-1-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 170569840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).